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Author: Ernst-Dieter

EMMC Expert Group Meeting on Strategies for large companies and SMEs to engage in materials modelling


May 16, 2019, 10.00 am – 5.00 pm


Drayton Room, Royal Geographical Society, 1 Kensington Gore, London, SW7 2AR


People, tool, process and data can be seen as the four pillars of a successful deployment of materials modelling in the industrial community. During this meeting, we would like to develop strategies with leading modelling experts in industry through discussions. 

More ….. on the event page

Organisation & Contact

This is an “invitation-only” event; invited experts will be contacted by the organizers.
Please do not book travel and accommodation before you have been awarded a place on this workshop in writing.

Workshop organisation: Gerhard Goldbeck (Goldbeck Consulting)


This event has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC-CSA Webinar – Introductions to Ontology and Interoperability – Presentations available now!!


Please find the presentations of the EMMC-CSA Webinar given by Dr. Alexandra Simperler ( Goldbeck consulting) on the eventpage!



In case you have any questions regarding the webinar please don’t hesitate to contact Dr. Simperler. (email:


The organisation of the webinar was supported
by the funded EU project EMMC-CSA, Grant Agreement No. 723867.

EMMC Expert Meeting on Business Aspects of Digital Marketplaces


EMMC-CSA partner FRAUNHOFER is organising an expert meeting on business aspects of materials modelling marketplaces on May 6-7, at EPFL, Lausanne, CH.


The objective of the meeting is to bring together experts to exchange ideas and explore potential business models for sustainable operations of online European digital marketplace platforms. These platforms act as Digitalisation Innovation Hubs for next generation materials development and combine services for materials modelling, translation, education, software, data repositories and hardware (e.g., access to HPC backends).

More details is available on the event page.

Organisation & Contact

This is an “Invitation-only” event. You will be contacted by the organisers. 

For further information please contact Adham Hashibon (Fraunhofer IWM)  & Welchy Leite Cavalcanti (Fraunhofer IFAM) 

This event is co-organised by EPFL.




This event has received funding via the EMMC-CSA Project
from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 72386

EMMC workshop on Physics-based vs data-driven models


The EMMC workshop on “physics-based vs data-driven models”
was run inside the conference

“Multi-scale modelling (Coupling and linking) of materials and
molecules in the 21st century: Physics-based or data-driven?”

June 11-13, 2018 at the Ångström Laboratory of Uppsala University, Uppsala, Sweden



Report on the EMMC Workshop

thumbnail of EMMC-CSA-D1.6_M23_vfinal-PU-WEB

The conference had the purpose to bring together two scientific communities: the more traditional modelers using and developing physics-based methods and models and those applying and creating data-based informatics models now more and more rapidly entering into materials modelling. As they represent two different schools but still solving similar problems it created continuous debate on the pros and cons of both methods but also an agreement that they will both develop together and complement each other, especially, when more and more reliable data appear and become accessible to the community. The current status of data was a frequently touched topic; should all data be open to everybody or not? How should it be organized? Do we need ontologies? Also an open EMMC session was included to discuss this current report for the European Commission.

As far as we are aware, this was the first meeting of its kind anywhere, i.e. a meeting with exactly this focus. The interest from industry was significant with participation from DCS Computing, DSM (a Dutch multinational company in the fields of health, nutrition and materials), Goodyear Dunlop Tires Operations SA (Luxembourg), Virtual Lab (Korea), Granta design (UK), Materials Design S.A.R.L (France), Solvay S.A. (big chemical company, France), Swerea KIMAB AB, Unilever Research, ACCESS e.V., Dow Benelux B.V., Noruna AB. Still on the non-academic side, the following industry-active institutes were represented: Teknova AS (Norway), Korea Institute of Energy Research (KIER), Korea Institute of Science and Technology (KIST), Helmholtz-Zentrum Geestacht and more. There were over a hundred participants from 16 countries. The audience was composed of junior and senior experts in academia and in industry as well as software developers and translators. Specialised presentations as well as expert-talks of a more tutorial character were included. Every scientific session ended with a summary of the highlights raised by speakers and audience collected by the chair-persons.

More information on the Conference and Workshop you will find on the event page!


Prof. Kersti Hermansson  –  go here

Support & Funding

This event has received funding via the EMMC-CSA Project from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 723867

and is arranged in co-operation with:  CECAM-Sweden

EMMC-CSA Workshop on Industrial impact of materials modelling – achievements and perspectives


The EMMC-CSA partner, POLITO is organising a Workshop on “Industrial impact of materials modelling – achievements and perspectives”

on July 8-10, 2019, at Sala Teatro, SiTI (Istituto Superiore sui Sistemi Territoriali), Turin, Italy

For detailed information on schedule, accommodation … please visit the event page!

Workshop objectives

The objective of this meeting is therefore to gather a consistent number of experts from the different stakeholders interested in materials adoption/development, and provide a discussion platform for industrial requirements as compared to state-of the-art modelling techniques. The ambition of the workshop is to cover the more relevant aspects which are critical to the widespread adoption of materials modelling techniques in industry. To this, six thematic sessions are organized and will cover:

  1. state-of-the-art modelling techniques and guidelines for further model developments;
  2. the perspective of the European software owners/developers;
  3. the economic impact of materials modelling on industrial innovation;
  4. strategies for improving the two-way transfer of knowledge between academia and industry – i.e. Translators and their training requirements;
  5. interoperability requirements and frameworks – e.g. ontologies – for integration of models and software. Finally, a special session will be dedicated to the discussion of the potential of artificial intelligence in the framework of materials modelling, with particular emphasis on the benefit for high-throughput simulations, big data and their mining – e.g. data-driven modelling – towards Industry 4.0.

Organisation, Contact & Support

This is an “Invitation-only” event. You will be contacted by the organisers. After you have confirmed your participation you will receive the registration link.

Pietro Asinari, Luca Bergamesco (Politecnico di Torini, Italy).


This event has received funding via the EMMC-CSA Project
from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 72386

EMMC Expert Meeting on Training requirements for Translators – PRESENTATIONS AVAILABLE


The output of the meeting would be used to outline the types of needed translators trainings including the required training material and

for the preparation of the rule for Trainers as well as to update the Guide for Translators of EMMC.

For PRESENTATIONS and more information please visit the event page.



This event has received funding via the EMMC-CSA Project
from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 72386

EMMC @ Collaboration Workshop 2019, APRIL 1-3, 2019 – Loughborough University, UK




The Software Sustainability Institute’s Collaborations Workshop brought together researchers, developers, innovators, managers, funders, publishers, leaders and educators
to explore best practices and the future of research software.

The themes of the workshop were interoperability, documentation, training and sustainability.









The EMMC was represented by Alexandra Simperler (Goldbeck Consulting) who gave a miniworkshop on Ontologies and Interoperability.





Alexandra Simperler was a member of a collaborative team who won the second prize for the Collaborative Idea of LibFlix, a tool to identify suitable software
libraries for software developers. Alexandra also served as one of the judge on the CW19 Hackday.





These activities are supported by the EMMC-CSA project, which receives funding from the
European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867





EMMC-CSA, represented by Nadja Adamovic (TU Wien and EMMC-CSA coordinator) took part within the Workshop of Industrial Technologies Support Actions on April 4, 2019, organized by DG for Research & Innovation in Brussels.







This workshop was participated by up to 34 coordination and support actions funded in the NMBP part of Horizon 2020 and RFCS. The purpose of the workshop was to look at the output of the coordination and support actions in the area of industrial technologies, in order to make the most of this valuable resource; identify lessons learned; and show the way forward with regard to big issues, future funding and future policies.


thumbnail of H2020-NMBP_CSAs_04Apr19_agenda_v4a


The EMMC-CSA project receives funding from the
European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Workshop on “Reproducible workflows using AiiDA 1.0”


Date     May 21-24, 2019

Venue   EPFL, Lausanne, Switzerland

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

There are still a few spots left in the tutorial on writing reproducible workflows using AiiDA. We’ve extended the registration deadline, and remaining spots will be given out on a “first come, first served” basis – so be quick!

For more information and registration, head over to the tutorial web site.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

  • The first day will serve as an introduction to AiiDA for novices,  and is designed to be skipped by participants with previous AiiDA experience (as determined by an online questionnaire during registration).
    In order to avoid losing time on installation issues, participants will have the option to connect to virtual machines preconfigured with AiiDA (or to come with AiiDA already installed on their laptop).
  • The remaining 2.5 days will include the highlight talks by the invited speakers as well as in-depth tutorials on writing AiiDA workflows, given by the organizers and six core developers of AiiDA. An online questionnaire will determine the ab initio codes used by participants, and we aim to cover 3 popular codes with explicit examples.
    On the third day, participants will have the choice to explore advanced aspects of workflow management or to focus on designing a new AiiDA plugin.

Looking forward to seeing you at EPFL in May!
– The AiiDA Team


The EMMC-CSA project receives funding from the
European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867